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题名: Communication: State-to-state dynamics of the Cl + H2O -> HCl plus OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal
作者: Zhao, Bin1;  Sun, Zhigang2, 3;  Guo, Hua1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2015-06-28
DOI: 10.1063/1.4922650
卷: 142, 期:24
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: Quantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H2O -> HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method. The state-to-state reactivity and its dependence on the reactant internal excitations are analyzed and found to share many similarities both energetically and dynamically with the H + H2O -> H-2 + OH reaction. The strong enhancement of reactivity by the H2O stretching vibrational excitations in both reactions is attributed to the favorable energy flow into the reaction coordinate near the transition state. On the other hand, the insensitivity of the product state distributions with regard to reactant internal excitation stems apparently from the transition-state control of product energy disposal. (C) 2015 AIP Publishing LLC.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  BIMOLECULAR REACTIONS ;  MODE SPECIFICITY ;  CHLORINE ATOMS ;  RATE CONSTANTS ;  QUANTUM ;  HCL ;  OH ;  DISTRIBUTIONS ;  SELECTIVITY
语种: 英语
WOS记录号: WOS:000357615100002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146394
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Zhao, Bin,Sun, Zhigang,Guo, Hua. Communication: State-to-state dynamics of the Cl + H2O -> HCl plus OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal[J]. JOURNAL OF CHEMICAL PHYSICS,2015,142(24).
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